2-amino-N-[[5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methyl]acetamide

C35H34ClF3N6O2 — CID 129185798

IUPAC2-amino-N-[[5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methyl]acetamide
SMILESNCC(=O)NCc1ccc(-n2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5Cl)CC4)ccc32)cn1
InChIInChI=1S/C35H34ClF3N6O2/c36-32-4-2-1-3-26(32)22-44-15-13-43(14-16-44)21-24-5-12-33-30(17-24)31(25-6-10-29(11-7-25)47-35(37,38)39)23-45(33)28-9-8-27(41-20-28)19-42-34(46)18-40/h1-12,17,20,23H,13-16,18-19,21-22,40H2,(H,42,46)
InChIKeyTYYTVVILPZRUQK-UHFFFAOYSA-N
MW663.14 g/mol
LogP6.14
Rot. Bonds10

About 2-amino-N-[[5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methyl]acetamide

2-amino-N-[[5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methyl]acetamide (PubChem CID 129185798) has the molecular formula C35H34ClF3N6O2 and a molecular weight of 663.14 g/mol. Its IUPAC name is 2-amino-N-[[5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[[5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methyl]acetamide
PubChem CID129185798
Molecular FormulaC35H34ClF3N6O2
Molecular Weight663.14 g/mol
Exact Mass662.24
IUPAC Name2-amino-N-[[5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methyl]acetamide
SMILESNCC(=O)NCc1ccc(-n2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5Cl)CC4)ccc32)cn1
InChIInChI=1S/C35H34ClF3N6O2/c36-32-4-2-1-3-26(32)22-44-15-13-43(14-16-44)21-24-5-12-33-30(17-24)31(25-6-10-29(11-7-25)47-35(37,38)39)23-45(33)28-9-8-27(41-20-28)19-42-34(46)18-40/h1-12,17,20,23H,13-16,18-19,21-22,40H2,(H,42,46)
InChIKeyTYYTVVILPZRUQK-UHFFFAOYSA-N
XLogP6.14
TPSA88.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.14
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methyl]acetamide?
The IUPAC name of 2-amino-N-[[5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methyl]acetamide (CID 129185798) is 2-amino-N-[[5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methyl]acetamide.
What is the SMILES notation for 2-amino-N-[[5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-amino-N-[[5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methyl]acetamide is NCC(=O)NCc1ccc(-n2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5Cl)CC4)ccc32)cn1.
What is the InChIKey of 2-amino-N-[[5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methyl]acetamide?
The InChIKey is TYYTVVILPZRUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClF3N6O2/c36-32-4-2-1-3-26(32)22-44-15-13-43(14-16-44)21-24-5-12-33-30(17-24)31(25-6-10-29(11-7-25)47-35(37,38)39)23-45(33)28-9-8-27(41-20-28)19-42-34(46)18-40/h1-12,17,20,23H,13-16,18-19,21-22,40H2,(H,42,46).
What are the key properties of 2-amino-N-[[5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methyl]acetamide?
2-amino-N-[[5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methyl]acetamide has a molecular weight of 663.14 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 129185798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).